dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C29H30N4O7S — CID 168645842

IUPACdimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NC(=O)C3(C)CCCC3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H30N4O7S/c1-29(15-7-8-16-29)28(36)32-41(37,38)20-13-11-19(12-14-20)33-24(27(35)40-3)23(26(34)39-2)22(21(17-30)25(33)31)18-9-5-4-6-10-18/h4-6,9-14,22H,7-8,15-16,31H2,1-3H3,(H,32,36)
InChIKeyRFRYWRBGGRLHSK-UHFFFAOYSA-N
MW578.65 g/mol
LogP2.97
Rot. Bonds7

About dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645842) has the molecular formula C29H30N4O7S and a molecular weight of 578.65 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645842
Molecular FormulaC29H30N4O7S
Molecular Weight578.65 g/mol
Exact Mass578.18
IUPAC Namedimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NC(=O)C3(C)CCCC3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H30N4O7S/c1-29(15-7-8-16-29)28(36)32-41(37,38)20-13-11-19(12-14-20)33-24(27(35)40-3)23(26(34)39-2)22(21(17-30)25(33)31)18-9-5-4-6-10-18/h4-6,9-14,22H,7-8,15-16,31H2,1-3H3,(H,32,36)
InChIKeyRFRYWRBGGRLHSK-UHFFFAOYSA-N
XLogP2.97
TPSA168.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
dimethyl 6-amino-5-cyano-1-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645843
dimethyl 6-amino-5-cyano-1-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643352
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642083
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-5-cyano-1-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645847
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-1-[4-[benzyl(methyl)sulfamoyl]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644150
dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645842) is dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NC(=O)C3(C)CCCC3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is RFRYWRBGGRLHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O7S/c1-29(15-7-8-16-29)28(36)32-41(37,38)20-13-11-19(12-14-20)33-24(27(35)40-3)23(26(34)39-2)22(21(17-30)25(33)31)18-9-5-4-6-10-18/h4-6,9-14,22H,7-8,15-16,31H2,1-3H3,(H,32,36).
What are the key properties of dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 578.65 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).